scholarly journals DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization

2021 ◽  
Author(s):  
Harrison Green ◽  
Jacob D. Durrant
Keyword(s):  
Deep Learning ◽  
Open Source ◽  
Lead Optimization

scholarly journals DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization

2021 ◽  
Author(s):  
Harrison Green ◽  
Jacob D. Durrant
Keyword(s):  
Deep Learning ◽  
Open Source ◽  
Early Stage ◽  
Molecular Structures ◽  
Lead Optimization ◽  
Third Party ◽  
Link Type ◽  
Version 2.0 ◽  
User Friendly ◽  
Deep Learning Model

1AbstractLead optimization, a critical step in early-stage drug discovery, involves making chemical modifications to a small-molecule ligand to improve its drug-like properties (e.g., binding affinity). We recently developed DeepFrag, a deep-learning model capable of recommending such modifications. Though a powerful hypothesis-generating tool, DeepFrag is currently implemented in Python and so requires a certain degree of computational expertise. To encourage broader adoption, we have created the DeepFrag browser app, which provides a user-friendly graphical user interface that runs the DeepFrag model in users’ web browsers. The browser app does not require users to upload their molecular structures to a third-party server, nor does it require the separate installation of any third-party software. We are hopeful that the app will be a useful tool for both researchers and students. It can be accessed free of charge, without requiring registration, at http://durrantlab.com/deepfrag. The source code is also available at http://git.durrantlab.com/jdurrant/deepfrag-app, released under the terms of the open-source Apache License, Version 2.0.

Social Distancing Using AI and Deep Learning

2021 ◽  
Vol 9 (VII) ◽  
pp. 1816-1822
Author(s):  
Mr. Kiran Mudaraddi
Keyword(s):  
Deep Learning ◽  
Object Detection ◽  
Open Source ◽  
Suggested Method ◽  
Video Frame ◽  
Social Distancing ◽  
The Social ◽  
The Impact

The paper presents a deep learning-based methodology for detecting social distancing in order to assess the distance between people in order to mitigate the impact of the coronavirus pandemic. The input was a video frame from the camera, and the open-source object detection was pre-trained. The outcome demonstrates that the suggested method is capable of determining the social distancing measures between many participants in a video.

Vesseg: An Open-Source Tool for Deep Learning-Based Atherosclerotic Plaque Quantification in Histopathology Image

2021 ◽  
Author(s):  
J.M. Murray ◽  
P. Pfeffer ◽  
R. Seifert ◽  
A. Hermann ◽  
J. Handke ◽  
...  
Keyword(s):  
Deep Learning ◽  
Open Source ◽  
Atherosclerotic Plaque ◽  
State Of The Art ◽  
The Mean ◽  
Time Savings ◽  
Plaque Quantification ◽  
Atherosclerosis Research ◽  
Hematoxylin Eosin ◽  
Microscopy Images

Objective: Manual plaque segmentation in microscopy images is a time-consuming process in atherosclerosis research and potentially subject to unacceptable user-to-user variability and observer bias. We address this by releasing Vesseg a tool that includes state-of-the-art deep learning models for atherosclerotic plaque segmentation. Approach and Results: Vesseg is a containerized, extensible, open-source, and user-oriented tool. It includes 2 models, trained and tested on 1089 hematoxylin-eosin stained mouse model atherosclerotic brachiocephalic artery sections. The models were compared to 3 human raters. Vesseg can be accessed at https://vesseg .online or downloaded. The models show mean Soerensen-Dice scores of 0.91±0.15 for plaque and 0.97±0.08 for lumen pixels. The mean accuracy is 0.98±0.05. Vesseg is already in active use, generating time savings of >10 minutes per slide. Conclusions: Vesseg brings state-of-the-art deep learning methods to atherosclerosis research, providing drastic time savings, while allowing for continuous improvement of models and the underlying pipeline.

scholarly journals Deep Learning Enables Individual Xenograft Cell Classification in Histological Images by Analysis of Contextual Features

2020 ◽  
Author(s):  
Quentin Juppet ◽  
Fabio De Martino ◽  
Martin Weigert ◽  
Olivier Burri ◽  
Michaël Unser ◽  
...  
Keyword(s):  
Deep Learning ◽  
Single Cell ◽  
Open Source ◽  
Classification Accuracy ◽  
Biomedical Imaging ◽  
Host Cells ◽  
Cell Classification ◽  
Histological Sections ◽  
Contextual Features ◽  
Mouse Tissues

AbstractPatient-Derived Xenografts (PDXs) are the preclinical models which best recapitulate inter- and intra-patient complexity of human breast malignancies, and are also emerging as useful tools to study the normal breast epithelium. However, data analysis generated with such models is often confounded by the presence of host cells and can give rise to data misinterpretation. For instance, it is important to discriminate between xenografted and host cells in histological sections prior to performing immunostainings. We developed Single Cell Classifier (SCC), a data-driven deep learning-based computational tool that provides an innovative approach for automated cell species discrimination based on a multi-step process entailing nuclei segmentation and single cell classification. We show that human and murine cells contextual features, more than cell-intrinsic ones, can be exploited to discriminate between cell species in both normal and malignant tissues, yielding up to 96% classification accuracy. SCC will facilitate the interpretation of H&E stained histological sections of xenografted human-in-mouse tissues and it is open to new in-house built models for further applications. SCC is released as an open-source plugin in ImageJ/Fiji available at the following link: https://github.com/Biomedical-Imaging-Group/SingleCellClassifier.Author summaryBreast cancer is the most commonly diagnosed tumor in women worldwide and its incidence in the population is increasing over time. Because our understanding of such disease has been hampered by the lack of adequate human preclinical model, efforts have been made in order to develop better approaches to model the human complexity. Recent advances in this regard were achieved with Patient-Derived Xenografts (PDXs), which entail the implantation of human-derived specimens to recipient immunosuppressed mice and are, thus far, the preclinical system best recapitulating the heterogeneity of both normal and malignant human tissues. However, histological analyses of the resulting tissues are usually confounded by the presence of cells of different species. To circumvent this hurdle and to facilitate the discrimination of human and murine cells in xenografted samples, we developed Single Cell Classifier (SCC), a deep learning-based open-source software, available as a plugin in ImageJ/Fiji, performing automated species classification of individual cells in H&E stained sections. We show that SCC can reach up to 96% classification accuracy to classify cells of different species mainly leveraging on their contextual features in both normal and tumor PDXs. SCC will improve and automate histological analyses of human-in-mouse xenografts and is open to new in-house built models for further classification tasks and applications in image analysis.

scholarly journals Deep Learning to Estimate Cardiac Magnetic Resonance-Derived Left Ventricular Mass

2020 ◽  
Author(s):  
Shaan Khurshid ◽  
Samuel Friedman ◽  
James P. Pirruccello ◽  
Paolo Di Achille ◽  
Nathaniel Diamant ◽  
...  
Keyword(s):  
Deep Learning ◽  
Cardiac Magnetic Resonance ◽  
Magnetic Resonance ◽  
Open Source ◽  
Pearson Correlation ◽  
Absolute Error ◽  
Learning Model ◽  
Left Ventricular ◽  
Lv Mass ◽  
Deep Learning Model

ABSTRACTBackgroundCardiac magnetic resonance (CMR) is the gold standard for left ventricular hypertrophy (LVH) diagnosis. CMR-derived LV mass can be estimated using proprietary algorithms (e.g., inlineVF), but their accuracy and availability may be limited.ObjectiveTo develop an open-source deep learning model to estimate CMR-derived LV mass.MethodsWithin participants of the UK Biobank prospective cohort undergoing CMR, we trained two convolutional neural networks to estimate LV mass. The first (ML4Hreg) performed regression informed by manually labeled LV mass (available in 5,065 individuals), while the second (ML4Hseg) performed LV segmentation informed by inlineVF contours. We compared ML4Hreg, ML4Hseg, and inlineVF against manually labeled LV mass within an independent holdout set using Pearson correlation and mean absolute error (MAE). We assessed associations between CMR-derived LVH and prevalent cardiovascular disease using logistic regression adjusted for age and sex.ResultsWe generated CMR-derived LV mass estimates within 38,574 individuals. Among 891 individuals in the holdout set, ML4Hseg reproduced manually labeled LV mass more accurately (r=0.864, 95% CI 0.847-0.880; MAE 10.41g, 95% CI 9.82-10.99) than ML4Hreg (r=0.843, 95% CI 0.823-0.861; MAE 10.51, 95% CI 9.86-11.15, p=0.01) and inlineVF (r=0.795, 95% CI 0.770-0.818; MAE 14.30, 95% CI 13.46-11.01, p<0.01). LVH defined using ML4Hseg demonstrated the strongest associations with hypertension (odds ratio 2.76, 95% CI 2.51-3.04), atrial fibrillation (1.75, 95% CI 1.37-2.20), and heart failure (4.53, 95% CI 3.16-6.33).ConclusionsML4Hseg is an open-source deep learning model providing automated quantification of CMR-derived LV mass. Deep learning models characterizing cardiac structure may facilitate broad cardiovascular discovery.

Open-source deep learning models for acoustic detection and classification of orcas

2021 ◽  
Vol 150 (4) ◽  
pp. A286-A286
Author(s):  
Sadman Sakib ◽  
Steven Bergner ◽  
Dave Campbell ◽  
Mike Dowd ◽  
Fabio Frazao ◽  
...  
Keyword(s):  
Deep Learning ◽  
Open Source ◽  
Acoustic Detection ◽  
Learning Models

Open source column: Deep learning in the browser

2019 ◽  
Vol 11 (1) ◽  
pp. 1-1
Author(s):  
Sabrina Kletz ◽  
Marco Bertini ◽  
Mathias Lux
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Mobile Phone ◽  
Open Source ◽  
Web Pages ◽  
Web Browsers ◽  
Open Source Framework ◽  
Interesting Approach ◽  
Cross Platform ◽  
Client Device

Having already discussed MatConvNet and Keras, let us continue with an open source framework for deep learning, which takes a new and interesting approach. TensorFlow.js is not only providing deep learning for JavaScript developers, but it's also making applications of deep learning available in the WebGL enabled web browsers, or more specifically, Chrome, Chromium-based browsers, Safari and Firefox. Recently node.js support has been added, so TensorFlow.js can be used to directly control TensorFlow without the browser. TensorFlow.js is easy to install. As soon as a browser is installed one is ready to go. Browser based, cross platform applications, e.g. running with Electron, can also make use of TensorFlow.js without an additional install. The performance, however, depends on the browser the client is running, and memory and GPU on the client device. More specifically, one cannot expect to analyze 4K videos on a mobile phone in real time. While it's easy to install, and it's easy to develop based on TensorFlow.js, there are drawbacks: (i) developers have less control over where the machine learning actually takes place (e.g. on CPU or GPU), that it is running in the same sandbox as all web pages in the browser do, and (ii) that in the current release it still has rough edges and is not considered stable enough to use in production.

scholarly journals DeepVOG: Open-source pupil segmentation and gaze estimation in neuroscience using deep learning

2019 ◽  
Vol 324 ◽  
pp. 108307 ◽  
Author(s):  
Yuk-Hoi Yiu ◽  
Moustafa Aboulatta ◽  
Theresa Raiser ◽  
Leoni Ophey ◽  
Virginia L. Flanagin ◽  
...  
Keyword(s):  
Deep Learning ◽  
Open Source ◽  
Gaze Estimation
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